4-acetyl-N-(1-adamantyl)benzenesulfonamide

C18H23NO3S — CID 7937979

IUPAC4-acetyl-N-(1-adamantyl)benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C18H23NO3S/c1-12(20)16-2-4-17(5-3-16)23(21,22)19-18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,13-15,19H,6-11H2,1H3
InChIKeyFFUCOFCCTBZTBN-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.14
Rot. Bonds4

About 4-acetyl-N-(1-adamantyl)benzenesulfonamide

4-acetyl-N-(1-adamantyl)benzenesulfonamide (PubChem CID 7937979) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is 4-acetyl-N-(1-adamantyl)benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-(1-adamantyl)benzenesulfonamide
PubChem CID7937979
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name4-acetyl-N-(1-adamantyl)benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C18H23NO3S/c1-12(20)16-2-4-17(5-3-16)23(21,22)19-18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,13-15,19H,6-11H2,1H3
InChIKeyFFUCOFCCTBZTBN-UHFFFAOYSA-N
XLogP3.14
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(1-adamantyl)benzenesulfonamide?
The IUPAC name of 4-acetyl-N-(1-adamantyl)benzenesulfonamide (CID 7937979) is 4-acetyl-N-(1-adamantyl)benzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-(1-adamantyl)benzenesulfonamide?
The canonical SMILES for 4-acetyl-N-(1-adamantyl)benzenesulfonamide is CC(=O)c1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 4-acetyl-N-(1-adamantyl)benzenesulfonamide?
The InChIKey is FFUCOFCCTBZTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-12(20)16-2-4-17(5-3-16)23(21,22)19-18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,13-15,19H,6-11H2,1H3.
What are the key properties of 4-acetyl-N-(1-adamantyl)benzenesulfonamide?
4-acetyl-N-(1-adamantyl)benzenesulfonamide has a molecular weight of 333.45 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(1-adamantyl)benzenesulfonamide is sourced from PubChem (CID 7937979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).